1-[(3S,5R)-3,5-dimethyl-4-[(6-methylnaphthalen-2-yl)methyl]piperazin-1-yl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone

C33H39F3N4O4 — CID 90163070

IUPAC1-[(3S,5R)-3,5-dimethyl-4-[(6-methylnaphthalen-2-yl)methyl]piperazin-1-yl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone
SMILESCc1ccc2cc(CN3[C@H](C)CN(C(=O)COC4CCC(Nc5ccc([N+](=O)[O-])c(C(F)(F)F)c5)CC4)C[C@@H]3C)ccc2c1
InChIInChI=1S/C33H39F3N4O4/c1-21-4-6-26-15-24(5-7-25(26)14-21)19-39-22(2)17-38(18-23(39)3)32(41)20-44-29-11-8-27(9-12-29)37-28-10-13-31(40(42)43)30(16-28)33(34,35)36/h4-7,10,13-16,22-23,27,29,37H,8-9,11-12,17-20H2,1-3H3/t22-,23+,27?,29?
InChIKeyJWTLLWIMCZWXJY-LSTNEIKWSA-N
MW612.69 g/mol
LogP6.94
Rot. Bonds8

About 1-[(3S,5R)-3,5-dimethyl-4-[(6-methylnaphthalen-2-yl)methyl]piperazin-1-yl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone

1-[(3S,5R)-3,5-dimethyl-4-[(6-methylnaphthalen-2-yl)methyl]piperazin-1-yl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone (PubChem CID 90163070) has the molecular formula C33H39F3N4O4 and a molecular weight of 612.69 g/mol. Its IUPAC name is 1-[(3S,5R)-3,5-dimethyl-4-[(6-methylnaphthalen-2-yl)methyl]piperazin-1-yl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone.

Molecular Properties

Compound Name1-[(3S,5R)-3,5-dimethyl-4-[(6-methylnaphthalen-2-yl)methyl]piperazin-1-yl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone
PubChem CID90163070
Molecular FormulaC33H39F3N4O4
Molecular Weight612.69 g/mol
Exact Mass612.29
IUPAC Name1-[(3S,5R)-3,5-dimethyl-4-[(6-methylnaphthalen-2-yl)methyl]piperazin-1-yl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone
SMILESCc1ccc2cc(CN3[C@H](C)CN(C(=O)COC4CCC(Nc5ccc([N+](=O)[O-])c(C(F)(F)F)c5)CC4)C[C@@H]3C)ccc2c1
InChIInChI=1S/C33H39F3N4O4/c1-21-4-6-26-15-24(5-7-25(26)14-21)19-39-22(2)17-38(18-23(39)3)32(41)20-44-29-11-8-27(9-12-29)37-28-10-13-31(40(42)43)30(16-28)33(34,35)36/h4-7,10,13-16,22-23,27,29,37H,8-9,11-12,17-20H2,1-3H3/t22-,23+,27?,29?
InChIKeyJWTLLWIMCZWXJY-LSTNEIKWSA-N
XLogP6.94
TPSA87.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.69
LogP ≤ 56.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S,5R)-3,5-dimethyl-4-[(6-methylnaphthalen-2-yl)methyl]piperazin-1-yl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone?
The IUPAC name of 1-[(3S,5R)-3,5-dimethyl-4-[(6-methylnaphthalen-2-yl)methyl]piperazin-1-yl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone (CID 90163070) is 1-[(3S,5R)-3,5-dimethyl-4-[(6-methylnaphthalen-2-yl)methyl]piperazin-1-yl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone.
What is the SMILES notation for 1-[(3S,5R)-3,5-dimethyl-4-[(6-methylnaphthalen-2-yl)methyl]piperazin-1-yl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone?
The canonical SMILES for 1-[(3S,5R)-3,5-dimethyl-4-[(6-methylnaphthalen-2-yl)methyl]piperazin-1-yl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone is Cc1ccc2cc(CN3[C@H](C)CN(C(=O)COC4CCC(Nc5ccc([N+](=O)[O-])c(C(F)(F)F)c5)CC4)C[C@@H]3C)ccc2c1.
What is the InChIKey of 1-[(3S,5R)-3,5-dimethyl-4-[(6-methylnaphthalen-2-yl)methyl]piperazin-1-yl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone?
The InChIKey is JWTLLWIMCZWXJY-LSTNEIKWSA-N. The full InChI is InChI=1S/C33H39F3N4O4/c1-21-4-6-26-15-24(5-7-25(26)14-21)19-39-22(2)17-38(18-23(39)3)32(41)20-44-29-11-8-27(9-12-29)37-28-10-13-31(40(42)43)30(16-28)33(34,35)36/h4-7,10,13-16,22-23,27,29,37H,8-9,11-12,17-20H2,1-3H3/t22-,23+,27?,29?.
What are the key properties of 1-[(3S,5R)-3,5-dimethyl-4-[(6-methylnaphthalen-2-yl)methyl]piperazin-1-yl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone?
1-[(3S,5R)-3,5-dimethyl-4-[(6-methylnaphthalen-2-yl)methyl]piperazin-1-yl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone has a molecular weight of 612.69 g/mol, XLogP of 6.94, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,5R)-3,5-dimethyl-4-[(6-methylnaphthalen-2-yl)methyl]piperazin-1-yl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone is sourced from PubChem (CID 90163070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).